oxan-2-ylmethanamine hydrochloride

• ChemBase ID: 101243
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: O1C(CN)CCCC1.Cl
• Canonical SMILES: NCC1CCCCO1.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-6-3-1-2-4-8-6;/h6H,1-5,7H2;1H
• InChIKey: NGHRATGQJXKQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-2-ylmethanamine hydrochloride; (oxan-2-yl)methanamine hydrochloride
• IUPAC Traditional name: oxan-2-ylmethanamine hydrochloride
• Synonyms: tetrahydropyran-2-ylmethylamine hydrochloride; (tetrahydro-2H-pyran-2-ylmethyl)amine hydrochloride; oxan-2-ylmethanamine hydrochloride

Database IDs

• CAS Number: 683233-12-7; 6628-83-7
• MDL Number: MFCD06738971
• PubChem SID: 162087508
• PubChem CID: 43811037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.749251
• LogD (pH = 7.4): -1.8025501
• Log P: 0.23769882
• Molar Refractivity: 32.7745 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.344

Product Information

• Purity: 95%; 98%